element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 16:49:20 -365.131185 12.945776 BFGS: 1 16:49:20 -372.100627 13.621254 BFGS: 2 16:49:20 -376.324412 13.729617 BFGS: 3 16:49:21 -379.849072 13.684412 BFGS: 4 16:49:21 -383.019190 13.563962 BFGS: 5 16:49:21 -385.950249 13.369851 BFGS: 6 16:49:22 -388.686700 13.139322 BFGS: 7 16:49:22 -391.251557 12.876630 BFGS: 8 16:49:22 -393.630737 12.599868 BFGS: 9 16:49:23 -395.830007 12.317487 BFGS: 10 16:49:23 -397.877857 12.035793 BFGS: 11 16:49:23 -399.799709 11.758501 BFGS: 12 16:49:24 -401.616298 11.489721 BFGS: 13 16:49:24 -403.350852 11.234370 BFGS: 14 16:49:25 -405.022110 10.985572 BFGS: 15 16:49:25 -406.642708 10.728434 BFGS: 16 16:49:25 -408.221311 10.472671 BFGS: 17 16:49:26 -409.749801 10.218736 BFGS: 18 16:49:26 -411.211663 9.970413 BFGS: 19 16:49:27 -412.609888 9.731225 BFGS: 20 16:49:27 -413.945932 9.500003 BFGS: 21 16:49:28 -415.222096 9.258668 BFGS: 22 16:49:28 -416.440311 9.016105 BFGS: 23 16:49:29 -417.601263 8.773310 BFGS: 24 16:49:29 -418.707066 8.534723 BFGS: 25 16:49:30 -419.758855 8.291193 BFGS: 26 16:49:30 -420.758994 8.056792 BFGS: 27 16:49:30 -421.709893 7.815309 BFGS: 28 16:49:31 -422.613033 7.569597 BFGS: 29 16:49:31 -423.470642 7.326409 BFGS: 30 16:49:32 -424.284782 7.085030 BFGS: 31 16:49:32 -425.058547 6.839371 BFGS: 32 16:49:33 -425.793299 6.597238 BFGS: 33 16:49:33 -426.493293 6.356727 BFGS: 34 16:49:34 -427.158030 6.107341 BFGS: 35 16:49:34 -427.793983 5.869878 BFGS: 36 16:49:35 -428.398604 5.615009 BFGS: 37 16:49:35 -428.979158 5.381164 BFGS: 38 16:49:36 -429.533183 5.131055 BFGS: 39 16:49:37 -430.065443 4.892659 BFGS: 40 16:49:37 -430.576415 4.647102 BFGS: 41 16:49:38 -431.068701 4.405189 BFGS: 42 16:49:38 -431.543628 4.161884 BFGS: 43 16:49:39 -432.003224 3.920281 BFGS: 44 16:49:39 -432.448822 3.677907 BFGS: 45 16:49:40 -432.881910 3.439146 BFGS: 46 16:49:41 -433.303644 3.196194 BFGS: 47 16:49:42 -433.714869 2.952679 BFGS: 48 16:49:42 -434.116502 2.707968 BFGS: 49 16:49:43 -434.509885 2.723075 BFGS: 50 16:49:44 -434.894901 3.044854 BFGS: 51 16:49:44 -435.271803 3.356508 BFGS: 52 16:49:45 -435.642107 3.656035 BFGS: 53 16:49:46 -436.004438 3.946969 BFGS: 54 16:49:46 -436.358574 4.224757 BFGS: 55 16:49:47 -436.705732 4.484304 BFGS: 56 16:49:48 -437.044139 4.735358 BFGS: 57 16:49:49 -437.373796 4.969779 BFGS: 58 16:49:49 -437.693458 5.183371 BFGS: 59 16:49:50 -438.002972 5.378694 BFGS: 60 16:49:51 -438.300969 5.544089 BFGS: 61 16:49:52 -438.587471 5.690590 BFGS: 62 16:49:52 -438.860289 5.793445 BFGS: 63 16:49:53 -439.120474 5.873081 BFGS: 64 16:49:54 -439.364707 5.894898 BFGS: 65 16:49:55 -439.579142 5.874569 BFGS: 66 16:49:56 -439.771601 5.800435 BFGS: 67 16:49:56 -439.947641 5.668279 BFGS: 68 16:49:57 -440.113810 5.479958 BFGS: 69 16:49:58 -440.275140 5.252392 BFGS: 70 16:49:58 -440.435598 4.971675 BFGS: 71 16:49:59 -440.596913 4.654728 BFGS: 72 16:50:00 -440.760900 4.301164 BFGS: 73 16:50:01 -440.927634 3.917279 BFGS: 74 16:50:01 -441.096416 3.509043 BFGS: 75 16:50:02 -441.265255 3.073422 BFGS: 76 16:50:03 -441.431594 2.640946 BFGS: 77 16:50:03 -441.591896 2.362968 BFGS: 78 16:50:04 -441.741363 2.027157 BFGS: 79 16:50:05 -441.872739 1.627381 BFGS: 80 16:50:06 -441.979493 1.148716 BFGS: 81 16:50:07 -442.049844 0.554587 BFGS: 82 16:50:07 -442.065780 0.193834 BFGS: 83 16:50:08 -442.068488 0.172334 BFGS: 84 16:50:09 -442.071190 0.046777 BFGS: 85 16:50:10 -442.071316 0.011124 BFGS: 86 16:50:10 -442.071327 0.005859 BFGS: 87 16:50:11 -442.071329 0.004312 BFGS: 88 16:50:12 -442.071330 0.000507 BFGS: 89 16:50:12 -442.071330 0.000089 BFGS: 90 16:50:13 -442.071330 0.000031 BFGS: 91 16:50:14 -442.071330 0.000007 BFGS: 92 16:50:14 -442.071330 0.000001 BFGS: 93 16:50:15 -442.071330 0.000000 BFGS: 94 16:50:16 -442.071330 0.000000 Minimization converged after 94 steps. Maximum force component: 3.4384512732935486e-09 eV/Angstrom Maximum stress component: 1.2295269045306118e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.53922697 0.07845395 0.25 ] [0.92154605 0.46077303 0.25 ] [0.53922697 0.46077303 0.25 ] [0.46077303 0.92154605 0.75 ] [0.07845395 0.53922697 0.75 ] [0.46077303 0.53922697 0.75 ] [0.20708533 0.41417067 0.47941587] [0.58582933 0.79291467 0.47941587] [0.20708533 0.79291467 0.47941587] [0.79291467 0.58582933 0.97941587] [0.41417067 0.20708533 0.97941587] [0.79291467 0.20708533 0.97941587] [0.41417067 0.20708533 0.52058413] [0.79291467 0.58582933 0.52058413] [0.79291467 0.20708533 0.52058413] [0.58582933 0.79291467 0.02058413] [0.20708533 0.41417067 0.02058413] [0.20708533 0.79291467 0.02058413] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.88788438 0.77576875 0.25 ] [0.22423125 0.11211562 0.25 ] [0.88788438 0.11211562 0.25 ] [0.11211562 0.22423125 0.75 ] [0.77576875 0.88788438 0.75 ] [0.11211562 0.88788438 0.75 ]] cellpar = Cell([[6.702324925807242, 5.035233989572427e-18, -1.5381245124659674e-36], [-3.351162462903621, 5.804383650166704, 1.4241443386560636e-36], [8.858836794313097e-36, -8.301747080268179e-36, 7.552377107295259]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.64234968e-26 -2.64304701e-09 -9.92962507e-31] [ 2.28894586e-09 1.32152351e-09 -9.92962507e-31] [-2.28894586e-09 1.32152351e-09 -9.92962507e-31] [-1.10371656e-25 2.64304701e-09 1.48944376e-30] [-2.28894586e-09 -1.32152351e-09 9.92962507e-31] [ 2.28894586e-09 -1.32152351e-09 1.48944376e-30] [-1.52325801e-25 3.43845127e-09 -1.95543763e-09] [-2.97778615e-09 -1.71922564e-09 -1.95543763e-09] [ 2.97778615e-09 -1.71922564e-09 -1.95543763e-09] [ 1.52325801e-25 -3.43845127e-09 -1.95543763e-09] [ 2.97778615e-09 1.71922564e-09 -1.95543763e-09] [-2.97778615e-09 1.71922564e-09 -1.95543763e-09] [ 2.97778615e-09 1.71922564e-09 1.95543763e-09] [ 1.52325801e-25 -3.43845127e-09 1.95543763e-09] [-2.97778615e-09 1.71922564e-09 1.95543763e-09] [-2.97778615e-09 -1.71922564e-09 1.95543763e-09] [-1.52325801e-25 3.43845127e-09 1.95543763e-09] [ 2.97778615e-09 -1.71922564e-09 1.95543763e-09] [ 1.67428067e-29 -1.06839865e-29 -9.92962507e-31] [-1.05744042e-29 6.10513512e-30 3.11575745e-66] [-3.92263678e-25 3.42394749e-09 -7.94370006e-30] [-2.96522551e-09 -1.71197374e-09 3.97185003e-30] [ 2.96522551e-09 -1.71197374e-09 -7.94370006e-30] [ 3.92263678e-25 -3.42394749e-09 7.94370006e-30] [ 2.96522551e-09 1.71197374e-09 -3.97185003e-30] [-2.96522551e-09 1.71197374e-09 7.94370006e-30]] stress = [ 1.17525844e-10 1.17525844e-10 1.22952690e-10 1.64957511e-32 -1.29870359e-32 2.86401288e-26] energy per atom = -15.788261769808168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0